4-(2-hydroxy-5-methoxyphenyl)-8-methyl-7-(pyrrolidin-1-yl)-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 760846
• 分子式: C21H24N2O3
• 平均质量: 352.42686
• 单一同位素质量: 352.17869264
• SMILES: c12c(C(c3c(ccc(c3)OC)O)CC(=O)N2)ccc(c1C)N1CCCC1
• Canonical SMILES: COc1ccc(c(c1)C1CC(=O)Nc2c1ccc(c2C)N1CCCC1)O
• InChI: InChI=1S/C21H24N2O3/c1-13-18(23-9-3-4-10-23)7-6-15-16(12-20(25)22-21(13)15)17-11-14(26-2)5-8-19(17)24/h5-8,11,16,24H,3-4,9-10,12H2,1-2H3,(H,22,25)
• InChIKey: UCNLBRYUWOZQOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-hydroxy-5-methoxyphenyl)-8-methyl-7-(pyrrolidin-1-yl)-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 4-(2-hydroxy-5-methoxyphenyl)-8-methyl-7-(pyrrolidin-1-yl)-3,4-dihydro-1H-quinolin-2-one
• 别名: 4-(2-hydroxy-5-methoxyphenyl)-8-methyl-7-pyrrolidin-1-yl-3,4-dihydroquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 9.697651
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.4568126
• LogD (pH = 7.4): 3.5006783
• Log P: 3.503468
• 摩尔折射率: 104.2844 cm^3
• 极化性: 38.570633 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.38
• LOG S: -4.08
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 3